NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.189	1.833	A	0.9597
3104	3.222	0.3039	A	0.9597
3091	3.235	6.245	A	0.9597
3091	3.235	18.23	A	0.9597
3091	3.235	8.263	A	0.9597
3091	3.235	0.0148	A	0.9597
3091	3.236	4.382	A	0.9597
3078	3.248	0.1661	A	0.9597
3078	3.248	0.0103	A	0.9597
3078	3.249	0.2759	A	0.9597
3078	3.249	0.3674	A	0.9597
3078	3.249	0.0733	A	0.9597
3074	3.253	8.225	A	0.9597
3073	3.254	4.272	A	0.9597
3073	3.254	4.965	A	0.9597
3073	3.254	0.0253	A	0.9597
3073	3.255	0.9686	A	0.9597
3072	3.255	1.786	A	0.9597
3053	3.275	1.741	A	0.9597
3043	3.286	2.715	A	0.9597
1631	6.131	204.6	A	0.9691
1604	6.234	28.9	A	0.9691
1604	6.236	9.587	A	0.9691
1596	6.266	31.21	A	0.9691
1576	6.346	52.11	A	0.9691
1571	6.365	58.46	A	0.9691
1569	6.372	399	A	0.9691
1568	6.378	440.3	A	0.9691
1558	6.42	460	A	0.9691
1554	6.435	401.9	A	0.9691
1550	6.453	169.7	A	0.9691
1547	6.464	54.01	A	0.9691
1542	6.483	13.95	A	0.9691
1540	6.493	0.4734	A	0.9691
1529	6.539	114.1	A	0.9691
1511	6.617	2.377	A	0.9691
1497	6.679	129.2	A	0.9691
1493	6.699	825.3	A	0.9691
1485	6.732	507.9	A	0.9691
1482	6.748	17.49	A	0.9691
1478	6.768	24.38	A	0.9691
1464	6.83	2.772	A	0.9691
1463	6.835	30.54	A	0.9691
1459	6.853	0.4062	A	0.9691
1456	6.869	5.864	A	0.9691
1449	6.903	143.3	A	0.9691
1443	6.932	212.8	A	0.9691
1438	6.954	175.4	A	0.9691
1427	7.008	122.1	A	0.9691
1424	7.023	157.8	A	0.9691
1421	7.036	70.45	A	0.9691
1415	7.067	13.89	A	0.9691
1405	7.119	2.934	A	0.9691
1403	7.126	0.2099	A	0.9691
1400	7.14	10.87	A	0.9691
1398	7.154	1.314	A	0.9691
1395	7.169	20.28	A	0.9691
1392	7.185	6.872	A	0.9691
1391	7.19	12.87	A	0.9691
1388	7.202	34.53	A	0.9691
1385	7.218	31.83	A	0.9691
1376	7.266	8.678	A	0.9691
1363	7.335	33.57	A	0.9691
1361	7.347	400.3	A	0.9691
1360	7.352	159.5	A	0.9691
1358	7.362	143.2	A	0.9691
1353	7.391	470.1	A	0.9691
1351	7.404	413.3	A	0.9691
1344	7.44	81.08	A	0.9691
1319	7.583	18.41	A	0.9691
1312	7.621	6.259	A	0.9691
1309	7.641	10.16	A	0.9691
1302	7.681	92.47	A	0.9691
1295	7.724	98.5	A	0.9691
1280	7.813	56.55	A	0.9691
1278	7.827	9.54	A	0.9691
1274	7.851	2.161	A	0.9691
1263	7.92	385.3	A	0.9691
1261	7.931	193.1	A	0.9691
1257	7.957	315.6	A	0.9691
1251	7.991	356.5	A	0.9691
1241	8.06	200.3	A	0.9691
1221	8.187	48.03	A	0.9691
1200	8.332	6.999	A	0.9691
1199	8.34	108.4	A	0.9691
1192	8.389	14.48	A	0.9691
1186	8.43	3.271	A	0.9691
1180	8.472	109	A	0.9691
1175	8.51	43.66	A	0.9691
1172	8.536	299.3	A	0.9691
1163	8.599	23.67	A	0.9691
1154	8.665	128.3	A	0.9691
1151	8.687	293.6	A	0.9691
1140	8.769	0.9253	A	0.9691
1122	8.909	13.38	A	0.9691
1116	8.961	1.839	A	0.9691
1104	9.055	8.934	A	0.9691
1097	9.116	1.079	A	0.9691
1079	9.264	4.661	A	0.9794
1036	9.656	0.165	A	0.9794
1032	9.691	0.5918	A	0.9794
1011	9.895	6.451	A	0.9794
997.6	10.02	66.44	A	0.9794
996	10.04	204.6	A	0.9794
989.7	10.1	3.026	A	0.9794
987.6	10.13	1.464	A	0.9794
984.1	10.16	1.088	A	0.9794
982.4	10.18	0.02	A	0.9794
980.6	10.2	1.165	A	0.9794
978.8	10.22	1.225	A	0.9794
976.9	10.24	3.284	A	0.9794
975.6	10.25	1.401	A	0.9794
972.3	10.29	27.45	A	0.9794
929.5	10.76	70.97	A	0.9794
929.3	10.76	48.06	A	0.9794
926.2	10.8	6.573	A	0.9794
919.3	10.88	74.96	A	0.9794
912.9	10.95	0.6967	A	0.9794
905.4	11.04	5.087	A	0.9794
899	11.12	0.4854	A	0.9794
881.2	11.35	2.093	A	0.9794
871.3	11.48	0.1615	A	0.9794
851.3	11.75	0.0958	A	0.9794
832.9	12.01	0.664	A	0.9794
832.4	12.01	1.192	A	0.9794
830	12.05	0.0767	A	0.9794
829.4	12.06	3.759	A	0.9794
825.5	12.11	1.105	A	0.9794
821	12.18	0.2525	A	0.9794
817.6	12.23	0.136	A	0.9794
815.8	12.26	4.598	A	0.9794
806.9	12.39	1.026	A	0.9794
799.8	12.5	41.75	A	0.9794
782.5	12.78	0.0413	A	0.9794
749.8	13.34	0.6324	A	0.9794
745.2	13.42	1.83	A	0.9794
744.3	13.44	0.1263	A	0.9794
737.5	13.56	1.201	A	0.9794
731.7	13.67	0.7728	A	0.9794
729.6	13.71	0.9181	A	0.9794
727.6	13.74	0.0412	A	0.9794
725.9	13.78	0.1513	A	0.9794
719.3	13.9	0.0253	A	0.9794
705	14.18	6.449	A	0.9794
702	14.24	5.062	A	0.9794
688.9	14.52	0.2175	A	0.9794
681.9	14.66	3.891	A	0.9794
676.9	14.77	1.424	A	0.9794
661.9	15.11	0.9126	A	0.9794
646.3	15.47	0.4371	A	0.9794
645.3	15.5	0.061	A	0.9794
643.7	15.53	0.0918	A	0.9794
627.3	15.94	0.8653	A	0.9794
621.6	16.09	2.084	A	0.9794
620	16.13	1.145	A	0.9794
615.8	16.24	0.3641	A	0.9794
607.2	16.47	0.8167	A	0.9794
600.3	16.66	0.0704	A	0.9794
598.2	16.72	1.193	A	0.9794
596.8	16.76	1.48	A	0.9794
591.8	16.9	0.037	A	0.9794
589.9	16.95	1.452	A	0.9794
581.9	17.19	0.5543	A	0.9794
576.6	17.34	0.09	A	0.9794
575.6	17.37	0.1917	A	0.9794
570.7	17.52	0.7395	A	0.9794
563.8	17.74	7.525	A	0.9794
561.8	17.8	4.848	A	0.9794
558.4	17.91	7.758	A	0.9794
556.6	17.97	0.7739	A	0.9794
549.5	18.2	0.3308	A	0.9794
537.1	18.62	1.348	A	0.9794
531	18.83	0.6537	A	0.9794
525.2	19.04	0.4977	A	0.9794
520.3	19.22	0.1716	A	0.9794
515.3	19.41	0.5848	A	0.9794
491.6	20.34	1.692	A	0.9794
484.5	20.64	2.858	A	0.9794
482.6	20.72	0.5503	A	0.9794
470.8	21.24	3.095	A	0.9794
461.5	21.67	0.335	A	0.9794
448.7	22.28	1.072	A	0.9794
440.8	22.68	1.982	A	0.9794
436.8	22.89	0.5331	A	0.9794
413.8	24.16	0.0759	A	0.9794
395.5	25.28	0.8875	A	0.9794
390.8	25.59	1.324	A	0.9794
387.7	25.79	0.1426	A	0.9794
383.5	26.08	1.049	A	0.9794
382.2	26.16	0.0507	A	0.9794
369.4	27.07	0.4682	A	0.9794
369.2	27.09	0.0254	A	0.9794
360.2	27.76	0.1479	A	0.9794
347.6	28.77	0.7852	A	0.9794
342.5	29.2	0.18	A	0.9794
330	30.3	0.5326	A	0.9794
313.9	31.86	0.064	A	0.9794
304.6	32.83	1.026	A	0.9794
293	34.13	1.171	A	0.9794
290	34.48	1.507	A	0.9794
275.1	36.36	0.0356	A	0.9794
270.1	37.02	0.0495	A	0.9794
262	38.17	0.113	A	0.9794
250.1	39.99	1.865	A	0.9794
247.5	40.41	2.812	A	0.9794
235.7	42.43	1.397	A	0.9794
231.1	43.26	2.003	A	0.9794
229.2	43.63	0.1946	A	0.9794
221.2	45.2	1.453	A	0.9794
217.3	46.03	0.0355	A	0.9794
180.6	55.37	3.56	A	0.9794
158.6	63.06	0.4402	A	0.9794
145.6	68.66	0.0163	A	0.9794
133.5	74.91	0.4903	A	0.9794
129.1	77.46	0.0581	A	0.9794
125.2	79.88	0.3898	A	0.9794
103	97.11	0.2612	A	0.9794
84.27	118.7	0.1415	A	0.9794
64.55	154.9	1.407	A	0.9794
50	200	5.305	A	0.9794
40.06	249.6	0.0051	A	0.9794
32.55	307.2	0.4001	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS